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Xdsconv: Difference between revisions
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[http:// | [http://xds.mpimf-heidelberg.mpg.de/html_doc/xdsconv_parameters.html XDSCONV] is the conversion program of the [[XDS]] suite. | ||
Possible output formats are SHELX, CNS, CCP4 (for F | Possible output formats are SHELX, CNS, CCP4 (for F,SigF,DF,SigDF,isym), CCP4_F (for F,SigF,F(+),SigF(+),F(-),SigF(-)), CCP4_I (for IMEAN,SIGIMEAN,I(+),SIGI(+),I(-),SIGI(-)) and CCP4_I+F (for IMEAN,SIGIMEAN,I(+),SIGI(+),I(-),SIGI(-),FP,SIGFP,F(+),SIGF(+),F(-),SIGF(-)) - the "+" and "-" varieties are only output if FRIEDEL'S_LAW=FALSE. | ||
---- | ---- | ||
XDSCONV does outlier rejection in some modes. | XDSCONV does outlier rejection in some modes. | ||
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MERGE=TRUE | MERGE=TRUE | ||
NUMBER OF REFLECTION RECORDS ON INPUT FILE 217611 ! observations ("spots") | NUMBER OF REFLECTION RECORDS ON INPUT FILE 217611 ! observations ("spots") | ||
NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 | NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 ! merged (unique) reflections, Friedels counted separately | ||
NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE 23155 | NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE 23155 ! merged (unique) reflections, Friedels counted separately | ||
NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 0 | NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 0 | ||
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NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED 0 | NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED 0 | ||
NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 12264 | NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 12264 ! merged (unique) reflections; a Friedel pair is counted as one reflection for the MTZ file | ||
NUMBER OF RECORDS ASSIGNED TO WORKING SET 12264 | NUMBER OF RECORDS ASSIGNED TO WORKING SET 12264 ! but since each unique reflection is stored with its anomalous signal no information is lost | ||
NUMBER OF RECORDS ASSIGNED TO TEST SET 0 | NUMBER OF RECORDS ASSIGNED TO TEST SET 0 | ||
</pre> | </pre> | ||
'''Obviously, the meaning of the word "reflection" differs between the output lines; some explanation is given after the exclamation mark. | |||
''' | |||
== how to obtain a MTZ file with DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) == | == how to obtain a MTZ file with DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) == | ||